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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:16:14 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038922

Secondary Accession Numbers

HMDB38922

Metabolite Identification

Common Name

(7'R)-(+)-Lyoniresinol 9'-glucoside

Description

(7'R)-(+)-Lyoniresinol 9'-glucoside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones (7'R)-(+)-Lyoniresinol 9'-glucoside has been detected, but not quantified in, fruits. This could make (7'r)-(+)-lyoniresinol 9'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (7'R)-(+)-Lyoniresinol 9'-glucoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241211492D          

 41 44  0  0  0  0            999 V2000
   -0.0013   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

HMDB0038922
     RDKit          3D
(7'R)-(+)-Lyoniresinol 9'-glucoside
 79 82  0  0  0  0  0  0  0  0999 V2000
   -0.7619   -4.0798   -2.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -4.0892   -1.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -3.0690   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -1.8413   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -0.8576    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    0.4689    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    1.5498    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    2.8224    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106    3.9485    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    3.7403   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    4.7785   -1.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053    6.1186   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    2.4825   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    2.2509   -2.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    1.3711   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    0.1681   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -0.0664   -2.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    2.9119    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    2.2207    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    2.9573   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092    2.4758   -0.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    0.7328    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    0.0416    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -1.3011    0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -2.0307   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -0.7006   -0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -1.2205   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813   -0.0882   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168    0.8026   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -2.0083   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -1.1570    0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -2.8782    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795   -3.1650    1.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -2.2807    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -1.0528    1.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -1.2348    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -2.4313    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -2.6902    2.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -1.7726    3.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -3.3685    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -4.5959    0.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -4.3321   -3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   -3.1216   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -4.8394   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.6482   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    0.7714    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    4.9125    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004    6.6832   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685    6.1810   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947    6.5355   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    3.0596   -2.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    0.3931   -3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -1.1552   -2.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    0.3777   -2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    2.5738    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    3.9854    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    2.4422    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    3.0189   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    4.0323    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    2.9243   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.3664    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    0.2708   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.5225    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -2.5805   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -1.8404   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705   -0.4782   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.5315   -2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444    1.7277   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -2.6832   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -1.5212    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -3.8253    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298   -3.5696    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -2.9239    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -0.6726    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -0.5172    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -1.2413    4.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -1.0291    3.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -2.3381    4.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -4.8557    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 41  1  0
 40  3  1  0
 22  6  1  0
 34 25  1  0
 15  7  2  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  9 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 41 79  1  0
M  END


  Mrv0541 02241211492D          

 41 44  0  0  0  0            999 V2000
   -0.0013   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038922

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(C(COC3OC(CO)C(O)C(O)C3O)C(CO)C2)C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3

> <INCHI_KEY>
PQQRNPDHSJDAGV-UHFFFAOYSA-N

> <FORMULA>
C28H38O13

> <MOLECULAR_WEIGHT>
582.5935

> <EXACT_MASS>
582.231241302

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
59.577588757339754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.3057398413333321

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.882096842181616

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.243163356421457

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6036948192677114

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998

> <JCHEM_REFRACTIVITY>
143.2123

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038922
     RDKit          3D
(7'R)-(+)-Lyoniresinol 9'-glucoside
 79 82  0  0  0  0  0  0  0  0999 V2000
   -0.7619   -4.0798   -2.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -4.0892   -1.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -3.0690   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -1.8413   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -0.8576    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    0.4689    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    1.5498    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    2.8224    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106    3.9485    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    3.7403   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    4.7785   -1.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053    6.1186   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    2.4825   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    2.2509   -2.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    1.3711   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    0.1681   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -0.0664   -2.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    2.9119    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    2.2207    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    2.9573   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092    2.4758   -0.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    0.7328    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    0.0416    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -1.3011    0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -2.0307   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -0.7006   -0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -1.2205   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813   -0.0882   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168    0.8026   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -2.0083   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -1.1570    0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -2.8782    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795   -3.1650    1.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -2.2807    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -1.0528    1.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -1.2348    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -2.4313    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -2.6902    2.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -1.7726    3.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -3.3685    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -4.5959    0.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -4.3321   -3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   -3.1216   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -4.8394   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.6482   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    0.7714    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    4.9125    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004    6.6832   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685    6.1810   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947    6.5355   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    3.0596   -2.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    0.3931   -3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -1.1552   -2.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    0.3777   -2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    2.5738    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    3.9854    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    2.4422    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    3.0189   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    4.0323    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    2.9243   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.3664    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    0.2708   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.5225    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -2.5805   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -1.8404   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705   -0.4782   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.5315   -2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444    1.7277   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -2.6832   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -1.5212    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -3.8253    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298   -3.5696    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -2.9239    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -0.6726    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -0.5172    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -1.2413    4.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -1.0291    3.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -2.3381    4.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -4.8557    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 41  1  0
 40  3  1  0
 22  6  1  0
 34 25  1  0
 15  7  2  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  9 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 41 79  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.002  -3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.002  -5.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.669  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.669  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.669  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.004  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.004  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.336  -3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.336  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.002   5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.002   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.335   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.669   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.004   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.004   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.669   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.002   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.332   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.332  -1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.336   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.670   3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.002   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.002   5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.002   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.670   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.336   0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.336  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.670  -1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.999   1.540   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.333   0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.665  -1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.333  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.999  -1.540   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.999  -3.080   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002   0.770   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1                                                            
CONECT    3    4                                                            
CONECT    4    3    5    9                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   31                                                  
CONECT   18    7   17   19                                                  
CONECT   19   14   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24   38                                                  
CONECT   24   23                                                            
CONECT   25   16   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   26   29   31                                                  
CONECT   31   17   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   22   35                                                       
CONECT   35   34   37   40                                                  
CONECT   36   37                                                            
CONECT   37   35   36   38                                                  
CONECT   38   23   37   39                                                  
CONECT   39   38                                                            
CONECT   40   35   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0038922
HETATM    1  C1  UNL     1      -0.762  -4.080  -2.118  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.743  -4.089  -1.107  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.018  -3.069  -0.226  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.395  -1.841  -0.200  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.716  -0.858   0.713  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.148   0.469   0.819  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.925   1.550   0.100  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.743   2.822   0.605  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.411   3.948   0.169  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.318   3.740  -0.852  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.043   4.778  -1.365  1.00  0.00           O  
HETATM   12  C10 UNL     1      -4.005   6.119  -0.982  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.517   2.483  -1.377  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.421   2.251  -2.401  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.812   1.371  -0.899  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.060   0.168  -1.483  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.302  -0.066  -2.704  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.682   2.912   1.674  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.540   2.221   1.077  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.806   2.957  -0.212  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.909   2.476  -0.914  1.00  0.00           O  
HETATM   22  C17 UNL     1       0.284   0.733   0.907  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.328   0.042   0.150  1.00  0.00           C  
HETATM   24  O6  UNL     1       1.488  -1.301   0.379  1.00  0.00           O  
HETATM   25  C19 UNL     1       2.372  -2.031  -0.223  1.00  0.00           C  
HETATM   26  O7  UNL     1       3.310  -0.701  -0.516  1.00  0.00           O  
HETATM   27  C20 UNL     1       4.384  -1.221  -1.149  1.00  0.00           C  
HETATM   28  C21 UNL     1       5.181  -0.088  -1.739  1.00  0.00           C  
HETATM   29  O8  UNL     1       5.617   0.803  -0.737  1.00  0.00           O  
HETATM   30  C22 UNL     1       5.303  -2.008  -0.244  1.00  0.00           C  
HETATM   31  O9  UNL     1       6.200  -1.157   0.392  1.00  0.00           O  
HETATM   32  C23 UNL     1       4.524  -2.878   0.715  1.00  0.00           C  
HETATM   33  O10 UNL     1       5.380  -3.165   1.797  1.00  0.00           O  
HETATM   34  C24 UNL     1       3.313  -2.281   1.243  1.00  0.00           C  
HETATM   35  O11 UNL     1       3.442  -1.053   1.754  1.00  0.00           O  
HETATM   36  C25 UNL     1      -2.744  -1.235   1.615  1.00  0.00           C  
HETATM   37  C26 UNL     1      -3.376  -2.431   1.615  1.00  0.00           C  
HETATM   38  O12 UNL     1      -4.371  -2.690   2.548  1.00  0.00           O  
HETATM   39  C27 UNL     1      -4.783  -1.773   3.521  1.00  0.00           C  
HETATM   40  C28 UNL     1      -3.030  -3.368   0.702  1.00  0.00           C  
HETATM   41  O13 UNL     1      -3.672  -4.596   0.696  1.00  0.00           O  
HETATM   42  H1  UNL     1      -1.208  -4.332  -3.118  1.00  0.00           H  
HETATM   43  H2  UNL     1      -0.249  -3.122  -2.257  1.00  0.00           H  
HETATM   44  H3  UNL     1       0.042  -4.839  -1.918  1.00  0.00           H  
HETATM   45  H4  UNL     1      -0.653  -1.648  -0.949  1.00  0.00           H  
HETATM   46  H5  UNL     1      -1.459   0.771   1.929  1.00  0.00           H  
HETATM   47  H6  UNL     1      -2.215   4.912   0.616  1.00  0.00           H  
HETATM   48  H7  UNL     1      -4.600   6.683  -1.760  1.00  0.00           H  
HETATM   49  H8  UNL     1      -4.569   6.181  -0.002  1.00  0.00           H  
HETATM   50  H9  UNL     1      -2.995   6.535  -0.915  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.951   3.060  -2.756  1.00  0.00           H  
HETATM   52  H11 UNL     1      -2.900   0.393  -3.499  1.00  0.00           H  
HETATM   53  H12 UNL     1      -2.216  -1.155  -2.890  1.00  0.00           H  
HETATM   54  H13 UNL     1      -1.297   0.378  -2.641  1.00  0.00           H  
HETATM   55  H14 UNL     1      -0.982   2.574   2.646  1.00  0.00           H  
HETATM   56  H15 UNL     1      -0.411   3.985   1.742  1.00  0.00           H  
HETATM   57  H16 UNL     1       1.385   2.442   1.758  1.00  0.00           H  
HETATM   58  H17 UNL     1      -0.100   3.019  -0.856  1.00  0.00           H  
HETATM   59  H18 UNL     1       1.049   4.032   0.000  1.00  0.00           H  
HETATM   60  H19 UNL     1       2.708   2.924  -0.603  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.539   0.366   2.019  1.00  0.00           H  
HETATM   62  H21 UNL     1       1.307   0.271  -0.962  1.00  0.00           H  
HETATM   63  H22 UNL     1       2.305   0.523   0.472  1.00  0.00           H  
HETATM   64  H23 UNL     1       3.038  -2.580  -0.677  1.00  0.00           H  
HETATM   65  H24 UNL     1       4.040  -1.840  -2.015  1.00  0.00           H  
HETATM   66  H25 UNL     1       6.070  -0.478  -2.287  1.00  0.00           H  
HETATM   67  H26 UNL     1       4.542   0.531  -2.427  1.00  0.00           H  
HETATM   68  H27 UNL     1       5.744   1.728  -1.121  1.00  0.00           H  
HETATM   69  H28 UNL     1       5.898  -2.683  -0.893  1.00  0.00           H  
HETATM   70  H29 UNL     1       6.605  -1.521   1.200  1.00  0.00           H  
HETATM   71  H30 UNL     1       4.265  -3.825   0.182  1.00  0.00           H  
HETATM   72  H31 UNL     1       6.230  -3.570   1.484  1.00  0.00           H  
HETATM   73  H32 UNL     1       2.612  -2.924   1.743  1.00  0.00           H  
HETATM   74  H33 UNL     1       4.340  -0.673   1.831  1.00  0.00           H  
HETATM   75  H34 UNL     1      -3.057  -0.517   2.363  1.00  0.00           H  
HETATM   76  H35 UNL     1      -3.982  -1.241   4.032  1.00  0.00           H  
HETATM   77  H36 UNL     1      -5.521  -1.029   3.146  1.00  0.00           H  
HETATM   78  H37 UNL     1      -5.347  -2.338   4.318  1.00  0.00           H  
HETATM   79  H38 UNL     1      -4.391  -4.856   1.324  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4   40
CONECT    4    5   45
CONECT    5    6   36   36
CONECT    6    7   22   46
CONECT    7    8   15   15
CONECT    8    9    9   18
CONECT    9   10   47
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   48   49   50
CONECT   13   14   15
CONECT   14   51
CONECT   15   16
CONECT   16   17
CONECT   17   52   53   54
CONECT   18   19   55   56
CONECT   19   20   22   57
CONECT   20   21   58   59
CONECT   21   60
CONECT   22   23   61
CONECT   23   24   62   63
CONECT   24   25
CONECT   25   26   34   64
CONECT   26   27
CONECT   27   28   30   65
CONECT   28   29   66   67
CONECT   29   68
CONECT   30   31   32   69
CONECT   31   70
CONECT   32   33   34   71
CONECT   33   72
CONECT   34   35   73
CONECT   35   74
CONECT   36   37   75
CONECT   37   38   40   40
CONECT   38   39
CONECT   39   76   77   78
CONECT   40   41
CONECT   41   79
END

HMDB0038922
     RDKit          3D
(7'R)-(+)-Lyoniresinol 9'-glucoside
 79 82  0  0  0  0  0  0  0  0999 V2000
   -0.7619   -4.0798   -2.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -4.0892   -1.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -3.0690   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -1.8413   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156   -0.8576    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    0.4689    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    1.5498    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    2.8224    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4106    3.9485    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    3.7403   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    4.7785   -1.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053    6.1186   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    2.4825   -1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207    2.2509   -2.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    1.3711   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604    0.1681   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -0.0664   -2.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    2.9119    1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    2.2207    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062    2.9573   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092    2.4758   -0.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    0.7328    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    0.0416    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -1.3011    0.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -2.0307   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096   -0.7006   -0.5159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3835   -1.2205   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813   -0.0882   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168    0.8026   -0.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -2.0083   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -1.1570    0.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -2.8782    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795   -3.1650    1.7966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -2.2807    1.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -1.0528    1.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7443   -1.2348    1.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757   -2.4313    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3707   -2.6902    2.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7825   -1.7726    3.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295   -3.3685    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723   -4.5959    0.6959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -4.3321   -3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   -3.1216   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -4.8394   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.6482   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4591    0.7714    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    4.9125    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004    6.6832   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685    6.1810   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947    6.5355   -0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    3.0596   -2.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    0.3931   -3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156   -1.1552   -2.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    0.3777   -2.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    2.5738    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    3.9854    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    2.4422    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    3.0189   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    4.0323    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    2.9243   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    0.3664    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    0.2708   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.5225    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378   -2.5805   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0398   -1.8404   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705   -0.4782   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    0.5315   -2.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444    1.7277   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -2.6832   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -1.5212    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654   -3.8253    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2298   -3.5696    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -2.9239    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -0.6726    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -0.5172    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9819   -1.2413    4.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5209   -1.0291    3.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -2.3381    4.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -4.8557    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  5 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  2  0
 40 41  1  0
 40  3  1  0
 22  6  1  0
 34 25  1  0
 15  7  2  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  6 46  1  0
  9 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 41 79  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-Lyoniresinol 3alpha-O-beta-glucopyranoside	HMDB

Chemical Formula

C₂₈H₃₈O₁₃

Average Molecular Weight

582.5935

Monoisotopic Molecular Weight

582.231241302

IUPAC Name

2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

87585-32-8

SMILES

COC1=CC2=C(C(C(COC3OC(CO)C(O)C(O)C3O)C(CO)C2)C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C1O

InChI Identifier

InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3

InChI Key

PQQRNPDHSJDAGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
1-aryltetralin lignan
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Tetralin
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Phenol
Alkyl aryl ether
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178 - 180 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.46 g/L	ALOGPS
logP	0.22	ALOGPS
logP	-0.31	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.24	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	143.21 m³·mol⁻¹	ChemAxon
Polarizability	59.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	231.758	31661259
DarkChem	[M-H]-	225.259	31661259
DeepCCS	[M+H]+	229.075	30932474
DeepCCS	[M-H]-	226.68	30932474
DeepCCS	[M-2H]-	259.564	30932474
DeepCCS	[M+Na]+	234.988	30932474
AllCCS	[M+H]+	231.2	32859911
AllCCS	[M+H-H2O]+	229.9	32859911
AllCCS	[M+NH4]+	232.4	32859911
AllCCS	[M+Na]+	232.8	32859911
AllCCS	[M-H]-	226.8	32859911
AllCCS	[M+Na-2H]-	229.2	32859911
AllCCS	[M+HCOO]-	231.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(7'R)-(+)-Lyoniresinol 9'-glucoside	COC1=CC2=C(C(C(COC3OC(CO)C(O)C(O)C3O)C(CO)C2)C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C1O	5042.3	Standard polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside	COC1=CC2=C(C(C(COC3OC(CO)C(O)C(O)C3O)C(CO)C2)C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C1O	4635.6	Standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside	COC1=CC2=C(C(C(COC3OC(CO)C(O)C(O)C3O)C(CO)C2)C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C1O	4941.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(7'R)-(+)-Lyoniresinol 9'-glucoside,1TMS,isomer #1	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	4752.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,1TMS,isomer #2	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4734.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,1TMS,isomer #3	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4704.8	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,1TMS,isomer #4	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4724.0	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,1TMS,isomer #5	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	4738.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,1TMS,isomer #6	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O)C(CO)C2	4763.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,1TMS,isomer #7	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	4736.3	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #1	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	4551.7	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #10	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4528.6	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #11	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(CO)C2	4578.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #12	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4501.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #13	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4482.6	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #14	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4540.0	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #15	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(CO)C2	4528.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #16	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4530.6	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #17	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4509.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #18	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(CO)C2	4554.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #19	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	4525.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #2	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	4531.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #20	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O)C(CO[Si](C)(C)C)C2	4543.7	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #21	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4572.0	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #3	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4578.8	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #4	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4535.8	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #5	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4566.8	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #6	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(CO)C2	4571.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #7	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4556.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #8	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4526.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TMS,isomer #9	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4526.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #1	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	4377.7	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #10	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4446.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #11	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4520.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #12	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(CO)C2	4465.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #13	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4459.8	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #14	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(CO)C2	4408.8	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #15	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(CO)C2	4450.3	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #16	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4378.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #17	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4383.0	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #18	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4404.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #19	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4416.8	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #2	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4435.7	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #20	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4355.7	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #21	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4382.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #22	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(CO[Si](C)(C)C)C2	4393.7	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #23	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4449.6	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #24	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(CO)C2	4408.3	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #25	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(CO)C2	4431.0	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #26	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4324.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #27	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4398.3	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #28	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4350.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #29	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4369.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #3	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4377.7	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #30	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(CO[Si](C)(C)C)C2	4346.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #31	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)C2	4424.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #32	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4343.6	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #33	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4385.3	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #34	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	4361.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #35	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4369.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #4	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4422.0	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #5	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4404.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #6	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4424.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #7	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4369.0	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #8	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4410.0	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,3TMS,isomer #9	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(CO[Si](C)(C)C)C2	4399.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #1	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O	4291.2	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #10	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4295.2	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #11	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4305.8	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #12	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4371.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #13	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(CO[Si](C)(C)C)C2	4307.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #14	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4312.3	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #15	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(CO[Si](C)(C)C)C2	4254.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #16	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	4288.3	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #17	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4444.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #18	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(CO)C2	4342.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #19	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(CO)C2	4430.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #2	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4232.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #20	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)C2	4355.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #21	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4232.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #22	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4260.7	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #23	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4259.7	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #24	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4301.8	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #25	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4261.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #26	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4289.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #27	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4280.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #28	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(CO[Si](C)(C)C)C2	4251.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #29	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	4277.2	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #3	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4272.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #30	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO)C2	4330.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #31	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4241.6	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #32	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4210.8	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #33	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4274.6	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #34	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(CO[Si](C)(C)C)C2	4259.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #35	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O[Si](C)(C)C	4227.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #4	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C)C2COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4247.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #5	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O	4314.3	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #6	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(OC)=C1O	4394.2	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #7	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C	4310.2	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #8	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(OC)=C1O	4326.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,4TMS,isomer #9	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(OC)=C1O[Si](C)(C)C	4252.7	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,1TBDMS,isomer #1	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	4984.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,1TBDMS,isomer #2	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	5002.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,1TBDMS,isomer #3	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4965.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,1TBDMS,isomer #4	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4982.7	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,1TBDMS,isomer #5	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	4976.7	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,1TBDMS,isomer #6	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O)C(CO)C2	5002.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,1TBDMS,isomer #7	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	4970.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #1	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5033.2	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #10	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5014.3	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #11	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(CO)C2	5073.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #12	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4978.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #13	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	4984.1	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #14	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5028.6	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #15	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(CO)C2	5018.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #16	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5010.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #17	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	4993.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #18	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(CO)C2	5047.7	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #19	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O	5027.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #2	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(OC)=C1O	5035.6	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #20	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO)C(O)C(O)C1O)C(CO[Si](C)(C)C(C)(C)C)C2	5054.8	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #21	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O)C(O)C2O)=CC(OC)=C1O[Si](C)(C)C(C)(C)C	5070.5	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #3	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	5065.4	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #4	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5027.2	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #5	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(OC)=C1O	5044.7	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #6	COC1=CC2=C(C(OC)=C1O)C(C1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(CO)C2	5071.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #7	COC1=CC(C2C3=C(OC)C(O[Si](C)(C)C(C)(C)C)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	5038.3	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #8	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO[Si](C)(C)C(C)(C)C)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(OC)=C1O	5027.9	Semi standard non polar	33892256
(7'R)-(+)-Lyoniresinol 9'-glucoside,2TBDMS,isomer #9	COC1=CC(C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(OC)=C1O	5008.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0mbi-7401290000-a38971499bd373f3976f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (1 TMS) - 70eV, Positive	splash10-000i-5622119000-cf99c45d82f8ac4b725c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS ("(7'R)-(+)-Lyoniresinol 9'-glucoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside , negative-QTOF	splash10-001i-0212390000-17d9c13eab3b0a7928df	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside , positive-QTOF	splash10-00kb-1693100000-ba8e0c6196daff5db4f4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside , positive-QTOF	splash10-0002-0290000000-9d730c25faf7b913dfa2	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside 10V, Positive-QTOF	splash10-0gc0-0102490000-b51f1920613866be2b47	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside 20V, Positive-QTOF	splash10-0udi-0304950000-504da1584c5eacfda0ec	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside 40V, Positive-QTOF	splash10-0udi-5217790000-ab9616b787a593d2a7a4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside 10V, Negative-QTOF	splash10-01q9-1200390000-2ecc97af07a0b4337b09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside 20V, Negative-QTOF	splash10-03di-3501390000-5f341a10bd7c2bdf07b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside 40V, Negative-QTOF	splash10-052g-9102520000-71b9a231309f935698d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside 10V, Negative-QTOF	splash10-001i-0000190000-40a33023a554fdbe5734	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside 20V, Negative-QTOF	splash10-0ktu-3003790000-6f21cef938b9b50b2c36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside 40V, Negative-QTOF	splash10-0fe0-3009350000-336161d9563014093070	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside 10V, Positive-QTOF	splash10-0fer-0116940000-42a0e2d93480e1f3f431	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside 20V, Positive-QTOF	splash10-0f79-0039300000-df0790aaf256e880ed9d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7'R)-(+)-Lyoniresinol 9'-glucoside 40V, Positive-QTOF	splash10-0gwb-1093640000-293992b73051281e05eb	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021035

KNApSAcK ID

C00036313

Chemspider ID

23550800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14521083

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (7'R)-(+)-Lyoniresinol 9'-glucoside (HMDB0038922)

MOL for HMDB0038922 ((7'R)-(+)-Lyoniresinol 9'-glucoside)

3D MOL for HMDB0038922 ((7'R)-(+)-Lyoniresinol 9'-glucoside)

3D SDF for HMDB0038922 ((7'R)-(+)-Lyoniresinol 9'-glucoside)

3D-SDF for HMDB0038922 ((7'R)-(+)-Lyoniresinol 9'-glucoside)

PDB for HMDB0038922 ((7'R)-(+)-Lyoniresinol 9'-glucoside)

3D PDB for HMDB0038922 ((7'R)-(+)-Lyoniresinol 9'-glucoside)

SMILES for HMDB0038922 ((7'R)-(+)-Lyoniresinol 9'-glucoside)

INCHI for HMDB0038922 ((7'R)-(+)-Lyoniresinol 9'-glucoside)

Structure for HMDB0038922 ((7'R)-(+)-Lyoniresinol 9'-glucoside)

3D Structure for HMDB0038922 ((7'R)-(+)-Lyoniresinol 9'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra